Thanks for the help! I'll give it a try. Regards
Sven Am 02.08.2011 10:42, schrieb Tone Kokalj: > On Tue, 2011-08-02 at 10:38 +0200, Sven Heiles wrote: >> In order to check for the convergence of the Bader charge I have to >> change the grid which is >> plotted to the cube file. >> >> As far as I understand the input I do that by changing nx,ny,nz. If I do >> so no matter if I use 40,40,40; 60,60,60 or 120,120,120 the cube file always >> consists of a 240x240x240 grid. >> >> So is it possible to change the FFT grid which is used when >> the cube file is plotted? > Increase the ecutrho in the pw.x input file (you may go over 1000 ry as > to get a very dense mesh), do a new pw.x calculation, and the rest will > follow. > > Regards, Tone -- Dipl. Ing. Sven Heiles Technische Universit?t Darmstadt AK Sch?fer Eduard-Zintl-Institut Petersenstra?e 20 D-64287 Darmstadt ? Germany Phone: ++49-(0)6151-164397 Fax: ++49-(0)6151-166024 Web: http://www.tu-darmstadt.de/fb/ch/cluster/schaefer.tud
